2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide

C22H24BrN3O4S — CID 73406075

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H24BrN3O4S/c23-19-3-1-2-18(12-19)15-31-16-21(27)25-24-13-17-4-6-20(7-5-17)30-14-22(28)26-8-10-29-11-9-26/h1-7,12-13H,8-11,14-16H2,(H,25,27)
InChIKeyYFCHQWRHAYYXLK-UHFFFAOYSA-N
MW506.42 g/mol
LogP3.07
Rot. Bonds9

About 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide

2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide (PubChem CID 73406075) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
PubChem CID73406075
Molecular FormulaC22H24BrN3O4S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
SMILESO=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H24BrN3O4S/c23-19-3-1-2-18(12-19)15-31-16-21(27)25-24-13-17-4-6-20(7-5-17)30-14-22(28)26-8-10-29-11-9-26/h1-7,12-13H,8-11,14-16H2,(H,25,27)
InChIKeyYFCHQWRHAYYXLK-UHFFFAOYSA-N
XLogP3.07
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 2261303
N-[(E)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 126015984
N-[(E)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 126027835
2-(4-methoxyphenyl)-N-[(E)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 126227474
2-[(3-bromophenyl)methylsulfanyl]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 2261301
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
N-[(E)-[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126379700
1-morpholin-4-yl-2-[4-[(E)-(phenylhydrazinylidene)methyl]phenoxy]ethanone
CID 126022835
N-[(Z)-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-(2,3,5-trichlorophenoxy)acetamide
CID 126027677
2-[(3-bromophenyl)methylsulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137077950
tert-butyl 2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 1103505

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide (CID 73406075) is 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide is O=C(CSCc1cccc(Br)c1)NN=Cc1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is YFCHQWRHAYYXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c23-19-3-1-2-18(12-19)15-31-16-21(27)25-24-13-17-4-6-20(7-5-17)30-14-22(28)26-8-10-29-11-9-26/h1-7,12-13H,8-11,14-16H2,(H,25,27).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 506.42 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 73406075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).